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PUBCHEM-ZINC00986848

 MMsINC code: MMs02750068
Type: Neutral
Formula: C20H24N2O5
SMILES:   O=C1N(C(CCC(=O)NC2CCCCCC2)C(O)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C20H24N2O5/c23-17(21-13-7-3-1-2-4-8-13)12-11-16(20(26)27)22-18(24)14-9-5-6-10-15(14)19(22)25/h5-6,9-10,13,16H,1-4,7-8,11-12H2,(H,21,23)(H,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -4.17319  SlogP: 2.355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972796  Sterimol/B1: 2.33686  Sterimol/B2: 3.575  Sterimol/B3: 4.7305
  Sterimol/B4: 9.65274  Sterimol/L: 15.8667 
 
 Surface and Volume Properties
  Accessible surface: 638.309  Positive charged surface: 402.494  Negative charged surface: 235.815  Volume: 347.25
  Hydrophobic surface: 452.445  Hydrophilic surface: 185.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02750069
PUBCHEM-ZINC00986848